6-[3-cyclopentyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-2-methyl-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase ID: 443563
• Molecular Formular: C16H21F3N6O
• Molecular Mass: 370.3727496
• Monoisotopic Mass: 370.17289398
• SMILES: n12c(=O)n(nc1CCC(c1nc(nn1CC(F)(F)F)C1CCCC1)C2)C
• Canonical SMILES: Cn1nc2n(c1=O)CC(CC2)c1nc(nn1CC(F)(F)F)C1CCCC1
• InChI: InChI=1S/C16H21F3N6O/c1-23-15(26)24-8-11(6-7-12(24)21-23)14-20-13(10-4-2-3-5-10)22-25(14)9-16(17,18)19/h10-11H,2-9H2,1H3
• InChIKey: PXOMIQYCARJJEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-cyclopentyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-2-methyl-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC Traditional name: 6-[5-cyclopentyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• Synonyms: 6-[3-cyclopentyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-2-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7008502
• LogD (pH = 7.4): 3.7008893
• Log P: 3.7008898
• Molar Refractivity: 99.1494 cm^3
• Polarizability: 32.242844 Å^3
• Polar Surface Area: 66.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.31
• LOG S: -3.48
• Polar Surface Area: 70.53 Å^2
• Rotatable Bonds: 4